(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{2-[(trifluoromethyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 409232
• Molecular Formular: C14H16F3N3O2S2
• Molecular Mass: 379.4209496
• Monoisotopic Mass: 379.06360343
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSC(F)(F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CSC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2S2/c15-14(16,17)24-7-12(21)19-3-9-1-2-11(5-19)20(13(9)22)4-10-6-23-8-18-10/h6,8-9,11H,1-5,7H2/t9-,11+/m0/s1
• InChIKey: JNNLWHUNMLLFOU-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{2-[(trifluoromethyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{2-[(trifluoromethyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-{[(trifluoromethyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5934114
• LogD (pH = 7.4): 1.5935532
• Log P: 1.5935551
• Molar Refractivity: 83.8096 cm^3
• Polarizability: 31.977316 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.93
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5